TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 325.377 | Formula: C20H20FNO2
H donors: 0 H acceptors: 1 LogP: 4.25 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: CCCN1CCc2c3[C@H]1Cc1cccc(c1c3cc(c2)F)OC=O
InChi: 1S/C20H20FNO2/c1-2-7-22-8-6-14-9-15(21)11-16-19(14)17(22)10-13-4-3-5-18(20(13)16)24-12-23/h3-5,9,11-12,17H,2,6-8,10H2,1H3/t17-/m1/s1
InChiKey: XSLIKTVGDRTDPM-QGZVFWFLSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Rattus norvegicus	Dopamine D1 receptor	Starlite/ChEMBL	References
Rattus norvegicus	Dopamine D2 receptor	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Schistosoma japonicum	5-hydroxytryptamine receptor 1, putative	Get druggable targets OG5_132667	All targets in OG5_132667
Schistosoma japonicum	5-hydroxytryptamine receptor, putative	Get druggable targets OG5_132667	All targets in OG5_132667

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus multilocularis	g protein coupled receptor	Dopamine D2 receptor	444 aa	465 aa	21.5 %
Loa Loa (eye worm)	hypothetical protein	Dopamine D1 receptor	446 aa	370 aa	24.9 %
Schistosoma japonicum	ko:K04207 neuropeptide Y receptor Y5, putative	Dopamine D2 receptor	444 aa	386 aa	19.7 %
Schistosoma mansoni	biogenic amine (5HT) receptor	Dopamine D1 receptor	446 aa	394 aa	29.9 %
Schistosoma mansoni	muscarinic acetylcholine (GAR) receptor	Dopamine D2 receptor	444 aa	487 aa	23.8 %
Schistosoma japonicum	ko:K04136 adrenergic receptor, alpha 1b, putative	Dopamine D1 receptor	446 aa	366 aa	35.2 %
Echinococcus granulosus	biogenic amine 5HT receptor	Dopamine D2 receptor	444 aa	429 aa	31.7 %
Schistosoma japonicum	ko:K04135 adrenergic receptor, alpha 1a, putative	Dopamine D1 receptor	446 aa	407 aa	33.7 %
Schistosoma japonicum	ko:K04145 dopamine receptor D2, putative	Dopamine D1 receptor	446 aa	373 aa	25.5 %
Echinococcus multilocularis	serotonin receptor	Dopamine D2 receptor	444 aa	428 aa	31.3 %
Onchocerca volvulus	Glycoprotein hormone beta 5 homolog	Dopamine D2 receptor	444 aa	476 aa	24.2 %
Onchocerca volvulus		Dopamine D1 receptor	446 aa	357 aa	21.0 %
Schistosoma mansoni	biogenic amine receptor	Dopamine D2 receptor	444 aa	452 aa	30.1 %
Schistosoma mansoni	biogenic amine (dopamine) receptor	Dopamine D2 receptor	444 aa	494 aa	26.3 %
Onchocerca volvulus		Dopamine D2 receptor	444 aa	418 aa	23.0 %
Schistosoma mansoni	amine GPCR	Dopamine D2 receptor	444 aa	424 aa	32.1 %
Onchocerca volvulus	RB1-inducible coiled-coil protein 1 homolog	Dopamine D2 receptor	444 aa	474 aa	23.4 %
Echinococcus granulosus	g protein coupled receptor	Dopamine D2 receptor	444 aa	457 aa	21.0 %
Schistosoma japonicum	Octopamine receptor, putative	Dopamine D2 receptor	444 aa	456 aa	29.4 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0012	0.0822	0.0822
Echinococcus multilocularis	ecdysone induced protein 78C	0.0012	0.0822	0.0822
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0822	0.0822
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0056	0.6965	0.6965
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0012	0.0822	0.0822
Onchocerca volvulus	Bile acid receptor homolog	0.0012	0.0822	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0012	0.0822	0.0822
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0012	0.0822	0.0822
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0012	0.0822	0.0822
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0012	0.0822	0.0822
Echinococcus granulosus	FTZ F1 alpha	0.0012	0.0822	0.0822
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0012	0.0822	0.0822
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0822	0.0822
Echinococcus multilocularis	tar DNA binding protein	0.0077	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0822	0.0822
Echinococcus granulosus	ecdysone induced protein 78C	0.0012	0.0822	0.0822
Brugia malayi	TAR-binding protein	0.0077	1	1
Brugia malayi	nuclear hormone receptor	0.0012	0.0822	0.0822
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0012	0.0822	0.0822
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.0822	0.0822
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0822	0.0822
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0012	0.0822	0.0822
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0012	0.0822	0.0822
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0012	0.0822	0.0822
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0056	0.6965	0.6965
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0056	0.6965	0.6965
Schistosoma mansoni	nuclear hormone receptor	0.0012	0.0822	0.0822
Onchocerca volvulus	Protein ultraspiracle homolog	0.0012	0.0822	0.5
Schistosoma mansoni	retinoic acid receptor RXR	0.0012	0.0822	0.0822
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0822	0.0822
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0012	0.0822	0.0822
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0012	0.0822	0.0822
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0056	0.6965	0.6965
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0056	0.6965	0.6965
Brugia malayi	steroid hormone receptor	0.0012	0.0822	0.0822
Echinococcus granulosus	tar DNA binding protein	0.0077	1	1
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0012	0.0822	0.0822
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0012	0.0822	0.0822
Brugia malayi	ecdysteroid receptor	0.0012	0.0822	0.0822
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0012	0.0822	0.0822
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0012	0.0822	0.0822
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0012	0.0822	0.0822
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0012	0.0822	0.0822
Brugia malayi	RNA recognition motif domain containing protein	0.0077	1	1
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0822	0.0822
Schistosoma mansoni	tar DNA-binding protein	0.0077	1	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0056	0.6965	0.6965
Brugia malayi	Steroid receptor seven-up type 2	0.0012	0.0822	0.0822
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0012	0.0822	0.0822
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0822	0.0822
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0056	0.6965	0.6965
Echinococcus multilocularis	FTZ F1 alpha	0.0012	0.0822	0.0822
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0012	0.0822	0.0822
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0012	0.0822	0.0822
Loa Loa (eye worm)	TAR-binding protein	0.0077	1	1
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0012	0.0822	0.0822
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0012	0.0822	0.5
Loa Loa (eye worm)	RNA recognition domain-containing protein domain-containing protein	0.0077	1	1
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0822	0.0822
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0822	0.0822
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0012	0.0822	0.0822
Brugia malayi	photoreceptor-specific nuclear receptor	0.0012	0.0822	0.0822
Brugia malayi	nuclear receptor NHR-88	0.0012	0.0822	0.0822
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0822	0.0822
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0012	0.0822	0.0822
Schistosoma mansoni	thyroid hormone receptor	0.0012	0.0822	0.0822
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0012	0.0822	0.0822
Brugia malayi	Nuclear hormone receptor-like 1	0.0012	0.0822	0.0822
Schistosoma mansoni	tar DNA-binding protein	0.0077	1	1
Schistosoma mansoni	coup transcription factor	0.0012	0.0822	0.0822
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0056	0.6965	0.6965
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0012	0.0822	0.0822
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0012	0.0822	0.0822
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0056	0.6965	0.6965
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0012	0.0822	0.0822
Schistosoma mansoni	tar DNA-binding protein	0.0077	1	1
Loa Loa (eye worm)	steroid hormone receptor	0.0012	0.0822	0.0822
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0822	0.0822
Onchocerca volvulus		0.0012	0.0822	0.5
Schistosoma mansoni	tar DNA-binding protein	0.0077	1	1
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0012	0.0822	0.0822
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0822	0.0822
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0012	0.0822	0.0822
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0012	0.0822	0.0822
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0012	0.0822	0.0822
Loa Loa (eye worm)	RNA binding protein	0.0077	1	1
Schistosoma mansoni	tar DNA-binding protein	0.0077	1	1
Schistosoma mansoni	RAR-like nuclear receptor	0.0012	0.0822	0.0822
Loa Loa (eye worm)	hypothetical protein	0.0012	0.0822	0.0822
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0012	0.0822	0.0822
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0012	0.0822	0.0822
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0012	0.0822	0.0822

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 39 nM	Displacement of [3H]raclopride from rat dopamine D2 receptor	ChEMBL.	17228858
Ki (binding)	= 39 nM	Displacement of [3H]raclopride from rat dopamine D2 receptor	ChEMBL.	17228858
Ki (binding)	= 800 nM	Displacement of [3H]SCH23390 from rat dopamine D1 receptor	ChEMBL.	17228858
Ki (binding)	= 800 nM	Displacement of [3H]SCH23390 from rat dopamine D1 receptor	ChEMBL.	17228858

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

ChEMBL: CHEMBL258372

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 507779